Abstract In this study, Rh(III)‐catalyzed C−H bifunctionalization and direct vinylene annulation of sulfoxonium ylides N ‐carbamoylindoles with carbonate was accomplished, which afforded a series naphthalenones containing β‐ketosulfoxonium ylide moiety, isocoumarins, pyrimidones. This protocol featured mild conditions, broad substrate scope, functional‐groups compatibility. addition, related applications preliminary mechanistic exploratory were also investigated magnified image

We consider a fractional Adams method for solving the nonlinear differential equation $\,^{C}_{0}D^{\alpha }_{t} y(t) = f(t, y(t)), \, \alpha >0$ , equipped with initial conditions $y^{(k)} (0) y_{0}^{(k)}, k=0, 1, \dots \lceil \rceil -1$ . Here, α may be an arbitrary positive number and ⌈α⌉ denotes smallest integer no less than operator is Caputo derivative. Under assumption y \in C^{2}[0, T]$ Diethelm et al. (Numer. Algor. 36, 31–52, 2004) introduced uniform meshes t n T(n/N),n 0,1,2,…,N...

A rhodium(III)-catalyzed C-H allylation of (hetero)arenes by using 2-methylidenetrimethylene carbonate as an efficient allylic source has been developed for the first time. Five different directing groups including oxime, N-nitroso, purine, pyridine, and pyrimidine were compatible, delivering various branched allylarenes bearing hydroxyl group in moderate to excellent yields.

The nanoscale host–guest interactions between a symmetry broken carbonaceous nanohoop TP-[11]cycloparaphenylene (TP-[11]CPP) and endohedral metallofullerene (EMF) C82Gd were explored by using density functional theory calculations. geometry mutual-matching TP-[11]CPP is perfect, the two main configurations of TP-[11]CPP@C82Gd complexes could be formed spontaneously with high binding energies. Interestingly, position Gd atom in C82 cage can adjusted its external host molecule. strength...

An indazolone-directed chemoselective synthesis of 8 H -indazolo [1,2- a ]cinnolines has been realized via cascade Cp*Ir( iii )- and Cp*Rh( )-catalyzed C–H activation/cyclization reaction 1-arylindazolones with sulfoxonium ylides.

A Rh( iii )-catalyzed tandem C(sp 2 )–H allylation/ N -alkylation annulation reaction of arene amides employing 5-methylene-1,3-dioxan-2-one as an efficient allyl source has been disclosed for the first time.

We developed 2,4,5,6-tetrakis(2,7-dibromo-9H-carbazol-9-yl)isophthalonitrile (2,7-Br-4CzIPN) as a new photosensitizer for the energy-transfer-driven N-O bond dissociation of oxime esters. In presence 2,7-Br-4CzIPN, difunctionalization alkenes with esters, including oxyimination, aminocarboxylation, and amidylimination, could afford variety versatile molecules in good yields excellent regioselectivity, which widely occur natural products drugs. Our theoretical investigations experiments have...

A novel urea-based anion receptor with an electron-deficient aromatic structural unit, N-p-nitrophenyl-N-(4-vinyl-2-five-fluoro-benzoic acid benzyl ester)-phenyl-urea (FUR), was designed to probe the potential for halide-anion recognition through cooperation of two distinct noncovalent interactions including hydrogen bonds and anion-π in this work. The nature between theoretically investigated at molecular level. geometric features bond FUR@X(-) (X = F, Cl, Br, I) systems were thoroughly...

Anion recognitions between common anions and a novel pincer-like receptor (N,N′-bis(5-fluorobenzoyloxyethyl)urea, BFUR) were theoretically explored, particularly on geometric features of the BFUR@X (X = F–, Cl–, Br–, I–, CO32–, NO3–, SO42–) systems at molecular level in this work. Complex structures show that two N–H groups as claw −C6F5 rings BFUR pair tweezers simultaneously interact with captured through cooperative double-dentate hydrogen bond double-side anion−π interactions. The...

Herein, we report a Rh( iii )-catalyzed C4-selective activation of indoles by using iodonium ylides as carbene precursors.

Rh (III)-catalyzed dienylation and cyclopropylation of 1,2,3-benzotriazinones with alkylidenecyclopropanes (ACPs) has been achieved. Different from the previous reports 1,2,3-benzotriazinones, triazinone ring remained intact in this C-H bond functionlization reaction. Also, denitrogenative could also be realized by changing reaction temperature. This protocol is featured high E selectivity, wide substrate scope, divergent structures products.

Abstract The synergistic regulation of the multi‐functional sites on one receptor molecule with different cationic effectors for anion recognition is scarce to be well understood from experiment and theory. In this work, a new three functional zones including ether hole, biurea double bipyridine groups ( EUPR ) designed expecting enhance chloride together rational synthesis path being proposed based four simple mature organic reaction steps. conformational structures binding behaviors kinds...

Abstract Herein, Rh(III)‐catalyzed C4‐selective C−H allylation and prenylation of indoles by using a weak carbonyl coordination directing group have been reported. By employing 5‐methylene‐1,3‐dioxan‐2‐ones, 4‐vinyl‐1,3‐dioxolan‐2‐ones 2‐methyl‐2,3‐butadiene as scalable cross‐coupling partners, these divergent synthesis protocols proceed smoothly under redox‐neutral reaction conditions, delivering various allylated prenylated in moderate to satisfied yields. This transformation exhibits high...

We consider the predictor-corrector numerical methods for solving Caputo–Hadamard fractional differential equations with graded meshes logtj=loga+logtNajNr,j=0,1,2,…,N a≥1 and r≥1, where loga=logt0<logt1<⋯<logtN=logT is a partition of [logt0,logT]. also rectangular trapezoidal non-uniform logtj=loga+logtNaj(j+1)N(N+1),j=0,1,2,…,N. Under weak smoothness assumptions derivative, e.g., DCHa,tαy(t)∉C1[a,T] α∈(0,2), optimal convergence orders proposed are obtained by choosing suitable...

Noncovalent interactions involving aromatic rings, such as π···π stacking, CH···π are very essential for supramolecular carbon nanostructures. Graphite is a typical homogenous matter based on stacking of graphene sheets. Even in systems not groups, the stability diamondoid dimer and layer‐layer graphane originates from C − H···H noncovalent interaction. In this article, structures properties novel heterogeneous carbon‐nanostructures π···H‐C‐C‐H···π···H‐C‐C‐H [ n ]‐graphane ]‐graphene their...

Fluorine-substitution effects on anion–π interaction were deeply explored, and a more feasible rational geometric criterion for halide-anion–π contact is established <italic>via</italic> three inequalities.

Cp*Rh(III)-catalyzed nitro-directed C-H alkylation/alkenylation of nitroarenes has been reported for the first time. This protocol is associated with features high efficiency, broad substrate scope, and good functional group compatibility. Additionally, gram-scale experiments synthetic applications proved practicability method. Moreover, preliminary mechanistic investigations consistently revealed bond cleavage as rate-limiting step.

Herein, we report a Rh( iii )-catalyzed C–H functionalization of indoles at the C4 position with alkylidenecyclopropanes (ACPs).

A new procedure for synthesis of tetra-substituted imidazoles was developed.A series imidazole derivatives including six compounds were synthesized by this via condensation benzoin, aromatic aldehyde, amine and ammonium acetate in the presence silica gel under solvent-free microwave irradiation.